title: Structures and photoelectron spectroscopy of Cu(n)(BO2)m-(n, m=1, 2) clusters: observation of hyperhalogen behavior.
abstract: The electronic structures of CuBO(2)(-), Cu(BO(2))(2)(-), Cu(2)(BO(2))(-), and Cu(2)(BO(2))(2)(-) clusters were investigated using photoelectron spectroscopy. The measured vertical and adiabatic detachment energies of these clusters revealed unusual properties of Cu(BO(2))(2) cluster. With an electron affinity of 5.07 eV which is larger than that of its BO(2) superhalogen (4.46 eV) building-block, Cu(BO(2))(2) can be classified as a hyperhalogen. Density functional theory based calculations were carried out to identify the ground state geometries and study the electronic structures of these clusters. Cu(BO(2)) and Cu(BO(2))(2) clusters were found to form chainlike structures in both neutral and anionic forms. Cu(2)(BO(2)) and Cu(2)(BO(2))(2) clusters, on the other hand, preferred a chainlike structure in the anionic form but a closed ringlike structure in the neutral form. Equally important, substantial differences between adiabatic detachment energies and electron affinities were found, demonstrating that correct interpretation of the experimental photoelectron spectroscopy data requires theoretical support not only in determining the ground state geometry of neutral and anionic clusters, but also in identifying their low lying isomers.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of sciences, Beijing 100190, China.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Feng
authors.forename: Hong-Guang
authors.initials: HG
authors.lastname: Xu
authors.forename: Weijun
authors.initials: W
authors.lastname: Zheng
authors.forename: Hongmin
authors.initials: H
authors.lastname: Zhao
authors.forename: Anil K
authors.initials: AK
authors.lastname: Kandalam
authors.forename: Puru
authors.initials: P
authors.lastname: Jena